Materials Data on Ti(FeO2)2 by Materials Project

doi:10.17188/1206644

Title: Materials Data on Ti(FeO2)2 by Materials Project

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Abstract

Fe2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are two shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.21 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Fe2+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-33684

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ti(FeO2)2; Fe-O-Ti

OSTI Identifier:: 1206644

DOI:: https://doi.org/10.17188/1206644

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                    The Materials Project. Materials Data on Ti(FeO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206644.

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                    The Materials Project. Materials Data on Ti(FeO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206644

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                    The Materials Project. 2020.  
"Materials Data on Ti(FeO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206644.  https://www.osti.gov/servlets/purl/1206644. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1206644,

  title        = {Materials Data on Ti(FeO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are two shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.21 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.},

  doi          = {10.17188/1206644},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206644

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Materials Data on Ti(FeO2)2 by Materials Project

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Fe2TiO4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.23 Å) Fe–O bond lengths.more »« less
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